2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride

C13H19ClFNO2 — CID 20031

IUPAC2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride
SMILESCOC(=O)CCCc1ccc([NH2+]CCF)cc1.[Cl-]
InChIInChI=1S/C13H18FNO2.ClH/c1-17-13(16)4-2-3-11-5-7-12(8-6-11)15-10-9-14;/h5-8,15H,2-4,9-10H2,1H3;1H
InChIKeySLGMOXBVBQFDAQ-UHFFFAOYSA-N
MW275.75 g/mol
LogP-1.65
Rot. Bonds7

About 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride

2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride (PubChem CID 20031) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride.

Molecular Properties

Compound Name2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride
PubChem CID20031
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC Name2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride
SMILESCOC(=O)CCCc1ccc([NH2+]CCF)cc1.[Cl-]
InChIInChI=1S/C13H18FNO2.ClH/c1-17-13(16)4-2-3-11-5-7-12(8-6-11)15-10-9-14;/h5-8,15H,2-4,9-10H2,1H3;1H
InChIKeySLGMOXBVBQFDAQ-UHFFFAOYSA-N
XLogP-1.65
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 5-1.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Alminoprofen
CID 2097
CID 6918992
CID 6918992
3-[4-(Benzylamino)phenyl]propanoic acid
CID 23346507
chlorambucil sodium salt
CID 23691982
Methyl 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
CID 421441
Alanine, 3-(p-((2-chloroethyl)(2-fluoroethyl)amino)phenyl)-
CID 14653
Acetic acid, 2-(p-(benzylamino)phenyl)-
CID 38320
(alphaS)-alpha-Methyl-4-((2-methyl-2-propen-1-yl)amino)benzeneacetic acid
CID 69305006
Methyl 3-(4-aminophenyl)propanoate
CID 417374
3-[4-({[4-(Trifluoromethyl)phenyl]methyl}amino)phenyl]propanoic acid
CID 24825494
3-(4-{[(4-Methylphenyl)methyl]amino}phenyl)propanoic acid
CID 24825496
3-(4-{[(3-Fluorophenyl)methyl]amino}phenyl)propanoic acid
CID 24825497

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride?
The IUPAC name of 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride (CID 20031) is 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride.
What is the SMILES notation for 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride?
The canonical SMILES for 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride is COC(=O)CCCc1ccc([NH2+]CCF)cc1.[Cl-].
What is the InChIKey of 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride?
The InChIKey is SLGMOXBVBQFDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2.ClH/c1-17-13(16)4-2-3-11-5-7-12(8-6-11)15-10-9-14;/h5-8,15H,2-4,9-10H2,1H3;1H.
What are the key properties of 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride?
2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride has a molecular weight of 275.75 g/mol, XLogP of -1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl-[4-(4-methoxy-4-oxobutyl)phenyl]azanium chloride is sourced from PubChem (CID 20031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).